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Tert-Butyl Carbazate
CAS: 870-46-2 | C5H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870-46-2
Molecular Formula:
C5H12N2O2
Molecular Weight:
132.16299999999998 g/mol
Names and Synonyms:
Tert-Butyl Carbazate
tert-Butyl hydrazinoformate
tert-Butyl N-aminocarbamate
Boc-hydrazine
1,1-Dimethylethyl hydrazinecarboxylate
N-Boc-hydrazine
Hydrazinecarboxylic acid tert-butyl ester
NSC 60250
tert-Butyl hydrazinecarboxylate
N-(tert-Butoxycarbonyl)hydrazine
1,1-Dimethylethyl carbazate
1-(tert-Butoxycarbonyl)hydrazine
(tert-Butoxycarbonyl)hydrazine
Hydrazinecarboxylic acid tert-butyl ester
(tert-Butyloxycarbonyl)hydrazide
(tert-Butoxycarbonyl)hydrazide
tert-Butyl carbazate
Carbazic acid, tert-butyl ester
Hydrazinecarboxylic acid, 1,1-dimethylethyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=NN
InChI:
InChI=1S/C5H12N2O2/c1-5(2,3)9-4(8)7-6/h6H2,1-3H3,(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)(C)C)NN None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2O2/c1-5(2,3)9-4(8)7-6/h6H2,1-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DKACXUFSLUYRFU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124-125.5 °C @ Solvent: Benzene, Ligroine None | Legacy Database |
| cas-name | tert-Butyl carbazate None | Legacy Database |
| LogP | 0.5892 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.089877624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.84 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.089199999999984 | RDKit |
